3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile

C13H15N2O2P — CID 23280679

IUPAC3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile
SMILESN#CCCP(=O)(CCC#N)C(O)c1ccccc1
InChIInChI=1S/C13H15N2O2P/c14-8-4-10-18(17,11-5-9-15)13(16)12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,10-11H2
InChIKeyIDOUSXUYGCGIGF-UHFFFAOYSA-N
MW262.25 g/mol
LogP2.87
Rot. Bonds6

About 3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile

3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile (PubChem CID 23280679) has the molecular formula C13H15N2O2P and a molecular weight of 262.25 g/mol. Its IUPAC name is 3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile
PubChem CID23280679
Molecular FormulaC13H15N2O2P
Molecular Weight262.25 g/mol
Exact Mass262.09
IUPAC Name3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile
SMILESN#CCCP(=O)(CCC#N)C(O)c1ccccc1
InChIInChI=1S/C13H15N2O2P/c14-8-4-10-18(17,11-5-9-15)13(16)12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,10-11H2
InChIKeyIDOUSXUYGCGIGF-UHFFFAOYSA-N
XLogP2.87
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[hydroxy(phenyl)methyl]-phenylphosphoryl]-phenylmethanol
CID 3784616
dimethylphosphoryl(phenyl)methanol
CID 58658737
bis[(R)-hydroxy(phenyl)methyl]phosphinate
CID 51394422
N-(2-cyanoethyl)-2-hydroxy-2-phenylacetamide
CID 107168333
3-aminopropyl-[hydroxy(phenyl)methyl]phosphinic acid
CID 10059688
5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile
CID 15174677
1,1'-biphenyl;butanenitrile;phosphoric acid
CID 174529193
4-iodo-4-phenylbutanenitrile
CID 57240454
2-cyanoethyl 2-phenylpropanoate
CID 172839466
2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110178076
4-benzhydrylsulfonylbutanenitrile
CID 82183219
N-(cyanomethyl)-2-hydroxy-2-phenylacetamide
CID 103687126

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile (CID 23280679) is 3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile is N#CCCP(=O)(CCC#N)C(O)c1ccccc1.
What is the InChIKey of 3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile?
The InChIKey is IDOUSXUYGCGIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2O2P/c14-8-4-10-18(17,11-5-9-15)13(16)12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,10-11H2.
What are the key properties of 3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile?
3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile has a molecular weight of 262.25 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile is sourced from PubChem (CID 23280679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).